2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzenecarboximidamide

C25H25ClFN3 — CID 143907452

IUPAC2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCC(C)(C)c3cc(-c4ccc(CF)cc4)ccc32)cc1Cl
InChIInChI=1S/C25H25ClFN3/c1-25(2)11-12-30(19-8-9-20(24(28)29)22(26)14-19)23-10-7-18(13-21(23)25)17-5-3-16(15-27)4-6-17/h3-10,13-14H,11-12,15H2,1-2H3,(H3,28,29)
InChIKeyGOICIMSOMXEZIV-UHFFFAOYSA-N
MW421.95 g/mol
LogP6.58
Rot. Bonds4

About 2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzenecarboximidamide

2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzenecarboximidamide (PubChem CID 143907452) has the molecular formula C25H25ClFN3 and a molecular weight of 421.95 g/mol. Its IUPAC name is 2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzenecarboximidamide
PubChem CID143907452
Molecular FormulaC25H25ClFN3
Molecular Weight421.95 g/mol
Exact Mass421.17
IUPAC Name2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCC(C)(C)c3cc(-c4ccc(CF)cc4)ccc32)cc1Cl
InChIInChI=1S/C25H25ClFN3/c1-25(2)11-12-30(19-8-9-20(24(28)29)22(26)14-19)23-10-7-18(13-21(23)25)17-5-3-16(15-27)4-6-17/h3-10,13-14H,11-12,15H2,1-2H3,(H3,28,29)
InChIKeyGOICIMSOMXEZIV-UHFFFAOYSA-N
XLogP6.58
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.95
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-(2-Chloro-4-fluorophenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
CID 10222982
2-Chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]benzonitrile
CID 69674254
3-{2-Chloro-4-[4,4-dimethyl-6-(4-trifluoromethyl-phenyl)-3,4-dihydro-2H-quinolin-1-yl]-phenyl}-4H-[1,2,4]oxadiazol-5-one
CID 135926475
3-[2-chloro-4-[3,3-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136340050
3-[2-chloro-4-[3,3-dimethyl-8-[4-(trifluoromethyl)phenyl]-2,4-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136932225
3-[2-chloro-4-[4,4-dimethyl-8-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 136932233
2-Chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzonitrile
CID 143907416
4-[6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]benzenecarboximidamide
CID 143907440
2-chloro-N-ethyl-4-[(3-fluorophenyl)methyl-methylamino]-N,5-dimethylbenzenecarboximidamide
CID 146380942
CID 154042187
CID 154042187
4-[7-(4-tert-butylphenyl)-3,4-dihydro-2H-quinolin-1-yl]-7-chloro-6-fluoro-1-methanimidoylquinazolin-2-imine
CID 165380759
3-[2-Chloro-4-[4,4-dimethyl-6-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinolin-1-yl]phenyl]-2,5-dihydro-1,2,4-oxadiazole-5-carbaldehyde
CID 174626978

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzenecarboximidamide?
The IUPAC name of 2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzenecarboximidamide (CID 143907452) is 2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzenecarboximidamide.
What is the SMILES notation for 2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzenecarboximidamide?
The canonical SMILES for 2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCC(C)(C)c3cc(-c4ccc(CF)cc4)ccc32)cc1Cl.
What is the InChIKey of 2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzenecarboximidamide?
The InChIKey is GOICIMSOMXEZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3/c1-25(2)11-12-30(19-8-9-20(24(28)29)22(26)14-19)23-10-7-18(13-21(23)25)17-5-3-16(15-27)4-6-17/h3-10,13-14H,11-12,15H2,1-2H3,(H3,28,29).
What are the key properties of 2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzenecarboximidamide?
2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzenecarboximidamide has a molecular weight of 421.95 g/mol, XLogP of 6.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[6-[4-(fluoromethyl)phenyl]-4,4-dimethyl-2,3-dihydroquinolin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 143907452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).