2,5-difluoro-N-(3-methyl-1-phenylbutyl)aniline

C17H19F2N — CID 43108541

IUPAC2,5-difluoro-N-(3-methyl-1-phenylbutyl)aniline
SMILESCC(C)CC(Nc1cc(F)ccc1F)c1ccccc1
InChIInChI=1S/C17H19F2N/c1-12(2)10-16(13-6-4-3-5-7-13)20-17-11-14(18)8-9-15(17)19/h3-9,11-12,16,20H,10H2,1-2H3
InChIKeyHETIWQGBKXNBGP-UHFFFAOYSA-N
MW275.34 g/mol
LogP5.16
Rot. Bonds5

About 2,5-difluoro-N-(3-methyl-1-phenylbutyl)aniline

2,5-difluoro-N-(3-methyl-1-phenylbutyl)aniline (PubChem CID 43108541) has the molecular formula C17H19F2N and a molecular weight of 275.34 g/mol. Its IUPAC name is 2,5-difluoro-N-(3-methyl-1-phenylbutyl)aniline.

Molecular Properties

Compound Name2,5-difluoro-N-(3-methyl-1-phenylbutyl)aniline
PubChem CID43108541
Molecular FormulaC17H19F2N
Molecular Weight275.34 g/mol
Exact Mass275.15
IUPAC Name2,5-difluoro-N-(3-methyl-1-phenylbutyl)aniline
SMILESCC(C)CC(Nc1cc(F)ccc1F)c1ccccc1
InChIInChI=1S/C17H19F2N/c1-12(2)10-16(13-6-4-3-5-7-13)20-17-11-14(18)8-9-15(17)19/h3-9,11-12,16,20H,10H2,1-2H3
InChIKeyHETIWQGBKXNBGP-UHFFFAOYSA-N
XLogP5.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.34
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-fluoro-N-(3-methyl-1-phenylbutyl)aniline
CID 43095350
2,3,4-trifluoro-N-(3-methyl-1-phenylbutyl)aniline
CID 43105914
2,5-difluoro-N-(1-phenylethyl)aniline
CID 43178058
2-methyl-N-(3-methyl-1-phenylbutyl)aniline
CID 43108740
5-chloro-2-fluoro-N-(1-phenylpropyl)aniline
CID 43381923
2-fluoro-6-[(3-methyl-1-phenylbutyl)amino]benzonitrile
CID 43399649
N-(3-methyl-1-phenylbutyl)-2-propan-2-ylaniline
CID 43111805
2-(2,5-difluoroanilino)-2-phenylacetic acid
CID 58556979
2,4,6-trichloro-N-(3-methyl-1-phenylbutyl)aniline
CID 63425749
4-iodo-2-methyl-N-(3-methyl-1-phenylbutyl)aniline
CID 43717026
2-bromo-6-fluoro-N-(3-methyl-1-phenylbutyl)aniline
CID 107598180
2-[(3-methyl-1-phenylbutyl)amino]benzoic acid
CID 43322105

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-N-(3-methyl-1-phenylbutyl)aniline?
The IUPAC name of 2,5-difluoro-N-(3-methyl-1-phenylbutyl)aniline (CID 43108541) is 2,5-difluoro-N-(3-methyl-1-phenylbutyl)aniline.
What is the SMILES notation for 2,5-difluoro-N-(3-methyl-1-phenylbutyl)aniline?
The canonical SMILES for 2,5-difluoro-N-(3-methyl-1-phenylbutyl)aniline is CC(C)CC(Nc1cc(F)ccc1F)c1ccccc1.
What is the InChIKey of 2,5-difluoro-N-(3-methyl-1-phenylbutyl)aniline?
The InChIKey is HETIWQGBKXNBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N/c1-12(2)10-16(13-6-4-3-5-7-13)20-17-11-14(18)8-9-15(17)19/h3-9,11-12,16,20H,10H2,1-2H3.
What are the key properties of 2,5-difluoro-N-(3-methyl-1-phenylbutyl)aniline?
2,5-difluoro-N-(3-methyl-1-phenylbutyl)aniline has a molecular weight of 275.34 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-N-(3-methyl-1-phenylbutyl)aniline is sourced from PubChem (CID 43108541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).