8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-amine

C17H16ClF3N2 — CID 139382796

IUPAC8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-amine
SMILESNc1cc(Cl)c2c(c1)CCCN2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16ClF3N2/c18-15-9-14(22)8-12-2-1-7-23(16(12)15)10-11-3-5-13(6-4-11)17(19,20)21/h3-6,8-9H,1-2,7,10,22H2
InChIKeyLXVOZLISOCSUOE-UHFFFAOYSA-N
MW340.78 g/mol
LogP4.89
Rot. Bonds2

About 8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-amine

8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-amine (PubChem CID 139382796) has the molecular formula C17H16ClF3N2 and a molecular weight of 340.78 g/mol. Its IUPAC name is 8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-amine.

Molecular Properties

Compound Name8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-amine
PubChem CID139382796
Molecular FormulaC17H16ClF3N2
Molecular Weight340.78 g/mol
Exact Mass340.10
IUPAC Name8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-amine
SMILESNc1cc(Cl)c2c(c1)CCCN2Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H16ClF3N2/c18-15-9-14(22)8-12-2-1-7-23(16(12)15)10-11-3-5-13(6-4-11)17(19,20)21/h3-6,8-9H,1-2,7,10,22H2
InChIKeyLXVOZLISOCSUOE-UHFFFAOYSA-N
XLogP4.89
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.78
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-amine?
The IUPAC name of 8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-amine (CID 139382796) is 8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-amine.
What is the SMILES notation for 8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-amine?
The canonical SMILES for 8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-amine is Nc1cc(Cl)c2c(c1)CCCN2Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-amine?
The InChIKey is LXVOZLISOCSUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2/c18-15-9-14(22)8-12-2-1-7-23(16(12)15)10-11-3-5-13(6-4-11)17(19,20)21/h3-6,8-9H,1-2,7,10,22H2.
What are the key properties of 8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-amine?
8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-amine has a molecular weight of 340.78 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-amine is sourced from PubChem (CID 139382796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).