1-(2,3-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine

C17H27F2N — CID 115861992

IUPAC1-(2,3-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine
SMILESCCNC(CC(C)CC(C)(C)C)c1cccc(F)c1F
InChIInChI=1S/C17H27F2N/c1-6-20-15(10-12(2)11-17(3,4)5)13-8-7-9-14(18)16(13)19/h7-9,12,15,20H,6,10-11H2,1-5H3
InChIKeyYSOYAQNJFSRHKO-UHFFFAOYSA-N
MW283.41 g/mol
LogP5.08
Rot. Bonds6

About 1-(2,3-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine

1-(2,3-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine (PubChem CID 115861992) has the molecular formula C17H27F2N and a molecular weight of 283.41 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine
PubChem CID115861992
Molecular FormulaC17H27F2N
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name1-(2,3-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine
SMILESCCNC(CC(C)CC(C)(C)C)c1cccc(F)c1F
InChIInChI=1S/C17H27F2N/c1-6-20-15(10-12(2)11-17(3,4)5)13-8-7-9-14(18)16(13)19/h7-9,12,15,20H,6,10-11H2,1-5H3
InChIKeyYSOYAQNJFSRHKO-UHFFFAOYSA-N
XLogP5.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.41
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-ethyl-1-(2-fluoro-5-methylphenyl)-3,5,5-trimethylhexan-1-amine
CID 115852817
1-(2-chloro-4,5-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine
CID 107476446
1-(2,4-difluoro-5-methylphenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine
CID 79726732
2-tert-butylsulfanyl-1-(2,3-difluorophenyl)-N-ethylethanamine
CID 65132740
N-ethyl-3,5,5-trimethyl-1-phenylhexan-1-amine
CID 43489064
1-(2,3-difluorophenyl)-N-ethylpent-3-yn-1-amine
CID 115819469
1-(2,3-difluorophenyl)-N-ethyl-2-propan-2-yloxyethanamine
CID 105013124
1-(2,3-difluorophenyl)-N-ethyl-2-ethylsulfanylethanamine
CID 65128040
1-(2-fluoro-3-methoxyphenyl)-N,3,5,5-tetramethylhexan-1-amine
CID 105025107
N-ethyl-3,4,4-trimethyl-1-(2,3,4-trifluorophenyl)pentan-1-amine
CID 115855108
1-(1-benzothiophen-3-yl)-N-ethyl-3,5,5-trimethylhexan-1-amine
CID 43492293
N-ethyl-3,5,5-trimethyl-1-(4-methylphenyl)hexan-1-amine
CID 43489288

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine?
The IUPAC name of 1-(2,3-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine (CID 115861992) is 1-(2,3-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine.
What is the SMILES notation for 1-(2,3-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine?
The canonical SMILES for 1-(2,3-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine is CCNC(CC(C)CC(C)(C)C)c1cccc(F)c1F.
What is the InChIKey of 1-(2,3-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine?
The InChIKey is YSOYAQNJFSRHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2N/c1-6-20-15(10-12(2)11-17(3,4)5)13-8-7-9-14(18)16(13)19/h7-9,12,15,20H,6,10-11H2,1-5H3.
What are the key properties of 1-(2,3-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine?
1-(2,3-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine has a molecular weight of 283.41 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine is sourced from PubChem (CID 115861992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).