1-(2,3-difluoro-4-methylphenyl)-3,5,5-trimethylhexan-1-amine

C16H25F2N — CID 107516044

IUPAC1-(2,3-difluoro-4-methylphenyl)-3,5,5-trimethylhexan-1-amine
SMILESCc1ccc(C(N)CC(C)CC(C)(C)C)c(F)c1F
InChIInChI=1S/C16H25F2N/c1-10(9-16(3,4)5)8-13(19)12-7-6-11(2)14(17)15(12)18/h6-7,10,13H,8-9,19H2,1-5H3
InChIKeyAWXPRSTVIKCQRU-UHFFFAOYSA-N
MW269.38 g/mol
LogP4.74
Rot. Bonds4

About 1-(2,3-difluoro-4-methylphenyl)-3,5,5-trimethylhexan-1-amine

1-(2,3-difluoro-4-methylphenyl)-3,5,5-trimethylhexan-1-amine (PubChem CID 107516044) has the molecular formula C16H25F2N and a molecular weight of 269.38 g/mol. Its IUPAC name is 1-(2,3-difluoro-4-methylphenyl)-3,5,5-trimethylhexan-1-amine.

Molecular Properties

Compound Name1-(2,3-difluoro-4-methylphenyl)-3,5,5-trimethylhexan-1-amine
PubChem CID107516044
Molecular FormulaC16H25F2N
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name1-(2,3-difluoro-4-methylphenyl)-3,5,5-trimethylhexan-1-amine
SMILESCc1ccc(C(N)CC(C)CC(C)(C)C)c(F)c1F
InChIInChI=1S/C16H25F2N/c1-10(9-16(3,4)5)8-13(19)12-7-6-11(2)14(17)15(12)18/h6-7,10,13H,8-9,19H2,1-5H3
InChIKeyAWXPRSTVIKCQRU-UHFFFAOYSA-N
XLogP4.74
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,4-dimethylphenyl)-3,5,5-trimethylhexan-1-amine
CID 43138783
(1S)-1-(2,3-difluoro-4-methylphenyl)-3,3-difluoropropan-1-amine
CID 131304116
1-(4-methoxy-2-methylphenyl)-3,5,5-trimethylhexan-1-amine
CID 43321087
1-(2-chloro-5-fluorophenyl)-3,5,5-trimethylhexan-1-amine
CID 105397495
(1R)-1-(2,3-difluoro-4-methylphenyl)propane-1,3-diamine
CID 131057437
1-(5-fluoro-2-methylphenyl)-4,6,6-trimethylheptan-2-amine
CID 105377488
(1R)-2-cyclopropyl-1-(2,3-difluoro-4-methylphenyl)ethanamine
CID 131568971
1-(2,3-difluoro-4-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 107513932
1-(3,4-dimethylphenyl)-4,6,6-trimethylheptan-2-amine
CID 115816480
1-(2,3-difluoro-4-methylphenyl)-2-(3,5-dimethylphenyl)ethanamine
CID 107513293
methyl (3R)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
CID 171249752
methyl (3S)-3-amino-3-(2,3-difluoro-4-methylphenyl)propanoate
CID 171243019

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoro-4-methylphenyl)-3,5,5-trimethylhexan-1-amine?
The IUPAC name of 1-(2,3-difluoro-4-methylphenyl)-3,5,5-trimethylhexan-1-amine (CID 107516044) is 1-(2,3-difluoro-4-methylphenyl)-3,5,5-trimethylhexan-1-amine.
What is the SMILES notation for 1-(2,3-difluoro-4-methylphenyl)-3,5,5-trimethylhexan-1-amine?
The canonical SMILES for 1-(2,3-difluoro-4-methylphenyl)-3,5,5-trimethylhexan-1-amine is Cc1ccc(C(N)CC(C)CC(C)(C)C)c(F)c1F.
What is the InChIKey of 1-(2,3-difluoro-4-methylphenyl)-3,5,5-trimethylhexan-1-amine?
The InChIKey is AWXPRSTVIKCQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N/c1-10(9-16(3,4)5)8-13(19)12-7-6-11(2)14(17)15(12)18/h6-7,10,13H,8-9,19H2,1-5H3.
What are the key properties of 1-(2,3-difluoro-4-methylphenyl)-3,5,5-trimethylhexan-1-amine?
1-(2,3-difluoro-4-methylphenyl)-3,5,5-trimethylhexan-1-amine has a molecular weight of 269.38 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoro-4-methylphenyl)-3,5,5-trimethylhexan-1-amine is sourced from PubChem (CID 107516044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).