N-(3,5-dichloro-4-fluorophenyl)-4-methylcycloheptan-1-amine

C14H18Cl2FN — CID 107572556

IUPACN-(3,5-dichloro-4-fluorophenyl)-4-methylcycloheptan-1-amine
SMILESCC1CCCC(Nc2cc(Cl)c(F)c(Cl)c2)CC1
InChIInChI=1S/C14H18Cl2FN/c1-9-3-2-4-10(6-5-9)18-11-7-12(15)14(17)13(16)8-11/h7-10,18H,2-6H2,1H3
InChIKeyDLLSWZIDQJVBFJ-UHFFFAOYSA-N
MW290.21 g/mol
LogP5.51
Rot. Bonds2

About N-(3,5-dichloro-4-fluorophenyl)-4-methylcycloheptan-1-amine

N-(3,5-dichloro-4-fluorophenyl)-4-methylcycloheptan-1-amine (PubChem CID 107572556) has the molecular formula C14H18Cl2FN and a molecular weight of 290.21 g/mol. Its IUPAC name is N-(3,5-dichloro-4-fluorophenyl)-4-methylcycloheptan-1-amine.

Molecular Properties

Compound NameN-(3,5-dichloro-4-fluorophenyl)-4-methylcycloheptan-1-amine
PubChem CID107572556
Molecular FormulaC14H18Cl2FN
Molecular Weight290.21 g/mol
Exact Mass289.08
IUPAC NameN-(3,5-dichloro-4-fluorophenyl)-4-methylcycloheptan-1-amine
SMILESCC1CCCC(Nc2cc(Cl)c(F)c(Cl)c2)CC1
InChIInChI=1S/C14H18Cl2FN/c1-9-3-2-4-10(6-5-9)18-11-7-12(15)14(17)13(16)8-11/h7-10,18H,2-6H2,1H3
InChIKeyDLLSWZIDQJVBFJ-UHFFFAOYSA-N
XLogP5.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.21
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-4-fluoro-N-(4-methylcyclohexyl)aniline
CID 107572849
N-(3,4-dichlorophenyl)-4-methylcycloheptan-1-amine
CID 65080891
4-(3,5-dichloro-4-fluoroanilino)cyclohexan-1-ol
CID 107572751
N-(3,4-difluorophenyl)-4-methylcycloheptan-1-amine
CID 65081163
N-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylcycloheptan-1-amine
CID 116698915
N-(3,5-dichloro-4-fluorophenyl)azepan-4-amine
CID 107572825
2-chloro-4-[(4-methylcycloheptyl)amino]benzoic acid
CID 114101995
3,5-dichloro-4-fluoro-N-(3-methylsulfonylcyclohexyl)aniline
CID 107573956
N-(3,5-dichloro-4-fluorophenyl)-1-propylpiperidin-4-amine
CID 107572762
N-(3-bromo-4-fluorophenyl)-4-methylcycloheptan-1-amine
CID 104776025
3,4,5-trifluoro-N-(3-methylcyclohexyl)aniline
CID 62810702
2,6-dichloro-4-(cyclobutylamino)phenol
CID 107679292

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-4-fluorophenyl)-4-methylcycloheptan-1-amine?
The IUPAC name of N-(3,5-dichloro-4-fluorophenyl)-4-methylcycloheptan-1-amine (CID 107572556) is N-(3,5-dichloro-4-fluorophenyl)-4-methylcycloheptan-1-amine.
What is the SMILES notation for N-(3,5-dichloro-4-fluorophenyl)-4-methylcycloheptan-1-amine?
The canonical SMILES for N-(3,5-dichloro-4-fluorophenyl)-4-methylcycloheptan-1-amine is CC1CCCC(Nc2cc(Cl)c(F)c(Cl)c2)CC1.
What is the InChIKey of N-(3,5-dichloro-4-fluorophenyl)-4-methylcycloheptan-1-amine?
The InChIKey is DLLSWZIDQJVBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2FN/c1-9-3-2-4-10(6-5-9)18-11-7-12(15)14(17)13(16)8-11/h7-10,18H,2-6H2,1H3.
What are the key properties of N-(3,5-dichloro-4-fluorophenyl)-4-methylcycloheptan-1-amine?
N-(3,5-dichloro-4-fluorophenyl)-4-methylcycloheptan-1-amine has a molecular weight of 290.21 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichloro-4-fluorophenyl)-4-methylcycloheptan-1-amine is sourced from PubChem (CID 107572556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).