N-[(2-chloro-4,5-difluorophenyl)-(2,2-dimethylcyclohexyl)methyl]ethanamine

C17H24ClF2N — CID 107476517

IUPACN-[(2-chloro-4,5-difluorophenyl)-(2,2-dimethylcyclohexyl)methyl]ethanamine
SMILESCCNC(c1cc(F)c(F)cc1Cl)C1CCCCC1(C)C
InChIInChI=1S/C17H24ClF2N/c1-4-21-16(12-7-5-6-8-17(12,2)3)11-9-14(19)15(20)10-13(11)18/h9-10,12,16,21H,4-8H2,1-3H3
InChIKeyXXIBNLTXCVCOLH-UHFFFAOYSA-N
MW315.84 g/mol
LogP5.49
Rot. Bonds4

About N-[(2-chloro-4,5-difluorophenyl)-(2,2-dimethylcyclohexyl)methyl]ethanamine

N-[(2-chloro-4,5-difluorophenyl)-(2,2-dimethylcyclohexyl)methyl]ethanamine (PubChem CID 107476517) has the molecular formula C17H24ClF2N and a molecular weight of 315.84 g/mol. Its IUPAC name is N-[(2-chloro-4,5-difluorophenyl)-(2,2-dimethylcyclohexyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4,5-difluorophenyl)-(2,2-dimethylcyclohexyl)methyl]ethanamine
PubChem CID107476517
Molecular FormulaC17H24ClF2N
Molecular Weight315.84 g/mol
Exact Mass315.16
IUPAC NameN-[(2-chloro-4,5-difluorophenyl)-(2,2-dimethylcyclohexyl)methyl]ethanamine
SMILESCCNC(c1cc(F)c(F)cc1Cl)C1CCCCC1(C)C
InChIInChI=1S/C17H24ClF2N/c1-4-21-16(12-7-5-6-8-17(12,2)3)11-9-14(19)15(20)10-13(11)18/h9-10,12,16,21H,4-8H2,1-3H3
InChIKeyXXIBNLTXCVCOLH-UHFFFAOYSA-N
XLogP5.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.84
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2,5-dichlorophenyl)-(2,2-dimethylcyclohexyl)methyl]ethanamine
CID 107177444
N-[(2,5-dichlorophenyl)-(2,2-dimethylcyclopentyl)methyl]ethanamine
CID 107177443
N-[(2,2-dimethylcyclohexyl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 107188716
N-[(2,5-difluorophenyl)-(2,2-dimethylcyclopentyl)methyl]ethanamine
CID 107177374
N-[(2,2-dimethylcyclohexyl)-(4-fluoro-3,5-dimethylphenyl)methyl]ethanamine
CID 107177896
N-[(2-chloro-4,5-difluorophenyl)-(1-methylcyclopentyl)methyl]ethanamine
CID 107476482
N-[(2,2-dimethylcyclohexyl)-(3,5-dimethylphenyl)methyl]ethanamine
CID 107187850
N-[(2,2-dimethylcyclopentyl)-(3-fluoro-4-pyridinyl)methyl]ethanamine
CID 107190887
[(2-chloro-5-fluorophenyl)-(2,2-dimethylcyclohexyl)methyl]hydrazine
CID 107194986
1-(2,4-dichlorophenyl)-1-(2,2-dimethylcyclohexyl)-N-methylmethanamine
CID 107177661
N-[(2,2-dimethylcyclopentyl)-(2,5-dimethylthiophen-3-yl)methyl]ethanamine
CID 107177420
N-[2,3-dihydrofuran-5-yl-(2,2-dimethylcyclohexyl)methyl]ethanamine
CID 107191593

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-difluorophenyl)-(2,2-dimethylcyclohexyl)methyl]ethanamine?
The IUPAC name of N-[(2-chloro-4,5-difluorophenyl)-(2,2-dimethylcyclohexyl)methyl]ethanamine (CID 107476517) is N-[(2-chloro-4,5-difluorophenyl)-(2,2-dimethylcyclohexyl)methyl]ethanamine.
What is the SMILES notation for N-[(2-chloro-4,5-difluorophenyl)-(2,2-dimethylcyclohexyl)methyl]ethanamine?
The canonical SMILES for N-[(2-chloro-4,5-difluorophenyl)-(2,2-dimethylcyclohexyl)methyl]ethanamine is CCNC(c1cc(F)c(F)cc1Cl)C1CCCCC1(C)C.
What is the InChIKey of N-[(2-chloro-4,5-difluorophenyl)-(2,2-dimethylcyclohexyl)methyl]ethanamine?
The InChIKey is XXIBNLTXCVCOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClF2N/c1-4-21-16(12-7-5-6-8-17(12,2)3)11-9-14(19)15(20)10-13(11)18/h9-10,12,16,21H,4-8H2,1-3H3.
What are the key properties of N-[(2-chloro-4,5-difluorophenyl)-(2,2-dimethylcyclohexyl)methyl]ethanamine?
N-[(2-chloro-4,5-difluorophenyl)-(2,2-dimethylcyclohexyl)methyl]ethanamine has a molecular weight of 315.84 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4,5-difluorophenyl)-(2,2-dimethylcyclohexyl)methyl]ethanamine is sourced from PubChem (CID 107476517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).