2-(4-fluoro-3-methylanilino)-3-methylbutan-1-ol

C12H18FNO — CID 115137256

IUPAC2-(4-fluoro-3-methylanilino)-3-methylbutan-1-ol
SMILESCc1cc(NC(CO)C(C)C)ccc1F
InChIInChI=1S/C12H18FNO/c1-8(2)12(7-15)14-10-4-5-11(13)9(3)6-10/h4-6,8,12,14-15H,7H2,1-3H3
InChIKeyWXAJQUHTKMPTAV-UHFFFAOYSA-N
MW211.28 g/mol
LogP2.56
Rot. Bonds4

About 2-(4-fluoro-3-methylanilino)-3-methylbutan-1-ol

2-(4-fluoro-3-methylanilino)-3-methylbutan-1-ol (PubChem CID 115137256) has the molecular formula C12H18FNO and a molecular weight of 211.28 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylanilino)-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-(4-fluoro-3-methylanilino)-3-methylbutan-1-ol
PubChem CID115137256
Molecular FormulaC12H18FNO
Molecular Weight211.28 g/mol
Exact Mass211.14
IUPAC Name2-(4-fluoro-3-methylanilino)-3-methylbutan-1-ol
SMILESCc1cc(NC(CO)C(C)C)ccc1F
InChIInChI=1S/C12H18FNO/c1-8(2)12(7-15)14-10-4-5-11(13)9(3)6-10/h4-6,8,12,14-15H,7H2,1-3H3
InChIKeyWXAJQUHTKMPTAV-UHFFFAOYSA-N
XLogP2.56
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-N-(4-fluoro-3-methylphenyl)-3-methylbutane-1,2-diamine
CID 115137867
4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-methylbenzonitrile
CID 81279647
4-fluoro-3-methyl-N-(5-methylhexan-2-yl)aniline
CID 63478411
2-N-(4-fluoro-3-methylphenyl)propane-1,2-diamine
CID 82503971
(2S)-3-methyl-2-[(2-methyl-4-pyridinyl)amino]butan-1-ol
CID 114985818
4-[(1-hydroxy-3-methylbutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid
CID 79245507
2-N-(3,4-difluorophenyl)-3-methylbutane-1,2-diamine
CID 115137890
3-(4-fluoro-3-methylanilino)-2-methylbutanoic acid
CID 79397954
4-[2-(4-fluoro-3-methylanilino)propyl]phenol
CID 115494328
2-(3,4-difluoroanilino)propan-1-ol
CID 130502592
4-fluoro-N-(3-methoxybutan-2-yl)-3-methylaniline
CID 115922494
N-(1-cyclopropylpropan-2-yl)-4-fluoro-3-methylaniline
CID 115922487

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylanilino)-3-methylbutan-1-ol?
The IUPAC name of 2-(4-fluoro-3-methylanilino)-3-methylbutan-1-ol (CID 115137256) is 2-(4-fluoro-3-methylanilino)-3-methylbutan-1-ol.
What is the SMILES notation for 2-(4-fluoro-3-methylanilino)-3-methylbutan-1-ol?
The canonical SMILES for 2-(4-fluoro-3-methylanilino)-3-methylbutan-1-ol is Cc1cc(NC(CO)C(C)C)ccc1F.
What is the InChIKey of 2-(4-fluoro-3-methylanilino)-3-methylbutan-1-ol?
The InChIKey is WXAJQUHTKMPTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO/c1-8(2)12(7-15)14-10-4-5-11(13)9(3)6-10/h4-6,8,12,14-15H,7H2,1-3H3.
What are the key properties of 2-(4-fluoro-3-methylanilino)-3-methylbutan-1-ol?
2-(4-fluoro-3-methylanilino)-3-methylbutan-1-ol has a molecular weight of 211.28 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylanilino)-3-methylbutan-1-ol is sourced from PubChem (CID 115137256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).