N-(4-chloro-2-fluorophenyl)-4-ethylcycloheptan-1-amine

C15H21ClFN — CID 65084049

IUPACN-(4-chloro-2-fluorophenyl)-4-ethylcycloheptan-1-amine
SMILESCCC1CCCC(Nc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C15H21ClFN/c1-2-11-4-3-5-13(8-6-11)18-15-9-7-12(16)10-14(15)17/h7,9-11,13,18H,2-6,8H2,1H3
InChIKeyNNOZVBFYNIFDHD-UHFFFAOYSA-N
MW269.79 g/mol
LogP5.25
Rot. Bonds3

About N-(4-chloro-2-fluorophenyl)-4-ethylcycloheptan-1-amine

N-(4-chloro-2-fluorophenyl)-4-ethylcycloheptan-1-amine (PubChem CID 65084049) has the molecular formula C15H21ClFN and a molecular weight of 269.79 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-4-ethylcycloheptan-1-amine.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-4-ethylcycloheptan-1-amine
PubChem CID65084049
Molecular FormulaC15H21ClFN
Molecular Weight269.79 g/mol
Exact Mass269.13
IUPAC NameN-(4-chloro-2-fluorophenyl)-4-ethylcycloheptan-1-amine
SMILESCCC1CCCC(Nc2ccc(Cl)cc2F)CC1
InChIInChI=1S/C15H21ClFN/c1-2-11-4-3-5-13(8-6-11)18-15-9-7-12(16)10-14(15)17/h7,9-11,13,18H,2-6,8H2,1H3
InChIKeyNNOZVBFYNIFDHD-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.79
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-chloro-N-cyclohexyl-2-fluoroaniline
CID 43716554
4-ethyl-N-(2-fluoro-4-nitrophenyl)cycloheptan-1-amine
CID 65083703
N-(2-chloro-4-iodophenyl)-4-ethylcycloheptan-1-amine
CID 65083669
1-N-(3-ethylcyclohexyl)-2-fluorobenzene-1,4-diamine
CID 64749014
4-ethyl-N-(4-fluoro-2-iodophenyl)cycloheptan-1-amine
CID 79768490
methyl 3-[(4-ethylcycloheptyl)amino]-4-fluorobenzoate
CID 65084484
4-ethyl-N-(3,4,5-trifluorophenyl)cycloheptan-1-amine
CID 65083616
N-(2-chloro-4-fluorophenyl)-4-propylcycloheptan-1-amine
CID 65086683
N-(4-chloro-2-fluorophenyl)-1-propylpiperidin-4-amine
CID 43716478
4-chloro-N-(4-ethylcycloheptyl)pyridin-3-amine
CID 83167821
N-(4-bromo-2-ethylphenyl)-4-ethylcycloheptan-1-amine
CID 81292619
6-chloro-N-(4-ethylcycloheptyl)quinolin-8-amine
CID 65083838

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-4-ethylcycloheptan-1-amine?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-4-ethylcycloheptan-1-amine (CID 65084049) is N-(4-chloro-2-fluorophenyl)-4-ethylcycloheptan-1-amine.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-4-ethylcycloheptan-1-amine?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-4-ethylcycloheptan-1-amine is CCC1CCCC(Nc2ccc(Cl)cc2F)CC1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-4-ethylcycloheptan-1-amine?
The InChIKey is NNOZVBFYNIFDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN/c1-2-11-4-3-5-13(8-6-11)18-15-9-7-12(16)10-14(15)17/h7,9-11,13,18H,2-6,8H2,1H3.
What are the key properties of N-(4-chloro-2-fluorophenyl)-4-ethylcycloheptan-1-amine?
N-(4-chloro-2-fluorophenyl)-4-ethylcycloheptan-1-amine has a molecular weight of 269.79 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-4-ethylcycloheptan-1-amine is sourced from PubChem (CID 65084049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).