N-[(4-chloro-2-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine

C18H21ClFN — CID 114841774

IUPACN-[(4-chloro-2-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
SMILESCC(C)c1ccc(C(C)NCc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C18H21ClFN/c1-12(2)14-4-6-15(7-5-14)13(3)21-11-16-8-9-17(19)10-18(16)20/h4-10,12-13,21H,11H2,1-3H3
InChIKeyBRHHPKHCWWPWOI-UHFFFAOYSA-N
MW305.82 g/mol
LogP5.45
Rot. Bonds5

About N-[(4-chloro-2-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine

N-[(4-chloro-2-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine (PubChem CID 114841774) has the molecular formula C18H21ClFN and a molecular weight of 305.82 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
PubChem CID114841774
Molecular FormulaC18H21ClFN
Molecular Weight305.82 g/mol
Exact Mass305.13
IUPAC NameN-[(4-chloro-2-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
SMILESCC(C)c1ccc(C(C)NCc2ccc(Cl)cc2F)cc1
InChIInChI=1S/C18H21ClFN/c1-12(2)14-4-6-15(7-5-14)13(3)21-11-16-8-9-17(19)10-18(16)20/h4-10,12-13,21H,11H2,1-3H3
InChIKeyBRHHPKHCWWPWOI-UHFFFAOYSA-N
XLogP5.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.82
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 43221166
(1S)-N-[(4-chloro-2-fluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 104979988
N-[(4-chloro-2-fluorophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 114841425
3-[1-[(4-chloro-2-fluorophenyl)methylamino]ethyl]phenol
CID 114842006
1-(4-bromophenyl)-N-[(5-chloro-2-fluorophenyl)methyl]ethanamine
CID 114842202
(1S)-1-(3-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 28649455
4-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]benzene-1,3-diol
CID 43712851
(1R)-N-[(4-chloro-2-fluorophenyl)methyl]-1-(2-chlorophenyl)ethanamine
CID 104980004
N-[(5-chloro-2-fluorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 115762172
(2R)-2-N-[(4-chloro-2-fluorophenyl)methyl]propane-1,2-diamine
CID 104868033
(1S)-N-[(4-bromo-2-fluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347202
(1S)-N-[(2-chloro-5-fluorophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 102615832

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine (CID 114841774) is N-[(4-chloro-2-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine is CC(C)c1ccc(C(C)NCc2ccc(Cl)cc2F)cc1.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine?
The InChIKey is BRHHPKHCWWPWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN/c1-12(2)14-4-6-15(7-5-14)13(3)21-11-16-8-9-17(19)10-18(16)20/h4-10,12-13,21H,11H2,1-3H3.
What are the key properties of N-[(4-chloro-2-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine?
N-[(4-chloro-2-fluorophenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine has a molecular weight of 305.82 g/mol, XLogP of 5.45, 5 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)methyl]-1-(4-propan-2-ylphenyl)ethanamine is sourced from PubChem (CID 114841774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).