4-bromo-2,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline

C17H18BrF2N — CID 65467957

IUPAC4-bromo-2,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline
SMILESCc1cccc(CCC(C)Nc2c(F)cc(Br)cc2F)c1
InChIInChI=1S/C17H18BrF2N/c1-11-4-3-5-13(8-11)7-6-12(2)21-17-15(19)9-14(18)10-16(17)20/h3-5,8-10,12,21H,6-7H2,1-2H3
InChIKeyCCMQDPPRKUPPEH-UHFFFAOYSA-N
MW354.24 g/mol
LogP5.47
Rot. Bonds5

About 4-bromo-2,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline

4-bromo-2,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline (PubChem CID 65467957) has the molecular formula C17H18BrF2N and a molecular weight of 354.24 g/mol. Its IUPAC name is 4-bromo-2,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline.

Molecular Properties

Compound Name4-bromo-2,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline
PubChem CID65467957
Molecular FormulaC17H18BrF2N
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name4-bromo-2,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline
SMILESCc1cccc(CCC(C)Nc2c(F)cc(Br)cc2F)c1
InChIInChI=1S/C17H18BrF2N/c1-11-4-3-5-13(8-11)7-6-12(2)21-17-15(19)9-14(18)10-16(17)20/h3-5,8-10,12,21H,6-7H2,1-2H3
InChIKeyCCMQDPPRKUPPEH-UHFFFAOYSA-N
XLogP5.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.24
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-2,6-dichloro-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 63425619
2-chloro-4,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 83073633
2,3,4-trifluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 63419545
4-fluoro-2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 79769079
4-bromo-2-[4-(3-methylphenyl)butan-2-ylamino]benzonitrile
CID 107797503
4-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]butan-2-amine
CID 63477631
N-[(3,4-difluorophenyl)methyl]-4-(3-methylphenyl)butan-2-amine
CID 63455010
2,6-dibromo-4-methyl-N-(4-phenylbutan-2-yl)aniline
CID 63425771
2-iodo-N-[4-(3-methylphenyl)butan-2-yl]aniline
CID 63421833
N-benzyl-4-(3-methylphenyl)butan-2-amine
CID 61170329
(2R)-2-[4-(3-methylphenyl)butan-2-ylamino]propan-1-ol
CID 114987003
N-[(1R)-1-(2-bromophenyl)ethyl]-4-(3-methylphenyl)butan-2-amine
CID 81378024

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline?
The IUPAC name of 4-bromo-2,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline (CID 65467957) is 4-bromo-2,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline.
What is the SMILES notation for 4-bromo-2,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline?
The canonical SMILES for 4-bromo-2,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline is Cc1cccc(CCC(C)Nc2c(F)cc(Br)cc2F)c1.
What is the InChIKey of 4-bromo-2,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline?
The InChIKey is CCMQDPPRKUPPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2N/c1-11-4-3-5-13(8-11)7-6-12(2)21-17-15(19)9-14(18)10-16(17)20/h3-5,8-10,12,21H,6-7H2,1-2H3.
What are the key properties of 4-bromo-2,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline?
4-bromo-2,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline has a molecular weight of 354.24 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-difluoro-N-[4-(3-methylphenyl)butan-2-yl]aniline is sourced from PubChem (CID 65467957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).