N-[2,2-difluoro-1-(2-fluoro-4-methoxyphenyl)ethyl]propan-1-amine

C12H16F3NO — CID 113260289

IUPACN-[2,2-difluoro-1-(2-fluoro-4-methoxyphenyl)ethyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)cc1F)C(F)F
InChIInChI=1S/C12H16F3NO/c1-3-6-16-11(12(14)15)9-5-4-8(17-2)7-10(9)13/h4-5,7,11-12,16H,3,6H2,1-2H3
InChIKeyONEHBGAXAXNQLS-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.14
Rot. Bonds6

About N-[2,2-difluoro-1-(2-fluoro-4-methoxyphenyl)ethyl]propan-1-amine

N-[2,2-difluoro-1-(2-fluoro-4-methoxyphenyl)ethyl]propan-1-amine (PubChem CID 113260289) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is N-[2,2-difluoro-1-(2-fluoro-4-methoxyphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2,2-difluoro-1-(2-fluoro-4-methoxyphenyl)ethyl]propan-1-amine
PubChem CID113260289
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC NameN-[2,2-difluoro-1-(2-fluoro-4-methoxyphenyl)ethyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)cc1F)C(F)F
InChIInChI=1S/C12H16F3NO/c1-3-6-16-11(12(14)15)9-5-4-8(17-2)7-10(9)13/h4-5,7,11-12,16H,3,6H2,1-2H3
InChIKeyONEHBGAXAXNQLS-UHFFFAOYSA-N
XLogP3.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-1-(2-fluoro-4-methoxyphenyl)-N-propylhexan-1-amine
CID 43561588
N-[1-(4-chloro-2-fluorophenyl)-2,2-difluoroethyl]propan-1-amine
CID 103759856
1-(2-fluoro-4-methoxyphenyl)-4-methyl-N-propylpentan-1-amine
CID 43561596
N-[(4-chlorophenyl)-(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 43561563
N-ethyl-1-(2-fluoro-4-methoxyphenyl)-2-methylbutan-1-amine
CID 43561454
1-(2-fluoro-4-methoxyphenyl)-4,4-dimethyl-N-propylpentan-1-amine
CID 81305365
N-[cyclopentyl-(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 43561568
N-[1-(2-fluoro-4-methoxyphenyl)ethyl]pentan-1-amine
CID 43757588
N-[(5-chlorofuran-2-yl)-(2-fluoro-4-methoxyphenyl)methyl]propan-1-amine
CID 106684326
1-(2,6-difluoro-4-methoxyphenyl)-2-methyl-N-propylpropan-1-amine
CID 54880458
N-[2,2-difluoro-1-(2-methoxy-3,4-dimethylphenyl)ethyl]propan-1-amine
CID 103517310
(1R)-2,2-difluoro-1-(2-fluoro-4-methoxyphenyl)ethanamine
CID 130665860

Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-1-(2-fluoro-4-methoxyphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2,2-difluoro-1-(2-fluoro-4-methoxyphenyl)ethyl]propan-1-amine (CID 113260289) is N-[2,2-difluoro-1-(2-fluoro-4-methoxyphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2,2-difluoro-1-(2-fluoro-4-methoxyphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2,2-difluoro-1-(2-fluoro-4-methoxyphenyl)ethyl]propan-1-amine is CCCNC(c1ccc(OC)cc1F)C(F)F.
What is the InChIKey of N-[2,2-difluoro-1-(2-fluoro-4-methoxyphenyl)ethyl]propan-1-amine?
The InChIKey is ONEHBGAXAXNQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-3-6-16-11(12(14)15)9-5-4-8(17-2)7-10(9)13/h4-5,7,11-12,16H,3,6H2,1-2H3.
What are the key properties of N-[2,2-difluoro-1-(2-fluoro-4-methoxyphenyl)ethyl]propan-1-amine?
N-[2,2-difluoro-1-(2-fluoro-4-methoxyphenyl)ethyl]propan-1-amine has a molecular weight of 247.26 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-1-(2-fluoro-4-methoxyphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 113260289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).