2-fluoro-1-methyl-4-(3-methyl-3-nitrosobutyl)benzene

C12H16FNO — CID 146499157

IUPAC2-fluoro-1-methyl-4-(3-methyl-3-nitrosobutyl)benzene
SMILESCc1ccc(CCC(C)(C)N=O)cc1F
InChIInChI=1S/C12H16FNO/c1-9-4-5-10(8-11(9)13)6-7-12(2,3)14-15/h4-5,8H,6-7H2,1-3H3
InChIKeyUJQUMHXUCRZGIM-UHFFFAOYSA-N
MW209.26 g/mol
LogP3.61
Rot. Bonds4

About 2-fluoro-1-methyl-4-(3-methyl-3-nitrosobutyl)benzene

2-fluoro-1-methyl-4-(3-methyl-3-nitrosobutyl)benzene (PubChem CID 146499157) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is 2-fluoro-1-methyl-4-(3-methyl-3-nitrosobutyl)benzene.

Molecular Properties

Compound Name2-fluoro-1-methyl-4-(3-methyl-3-nitrosobutyl)benzene
PubChem CID146499157
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name2-fluoro-1-methyl-4-(3-methyl-3-nitrosobutyl)benzene
SMILESCc1ccc(CCC(C)(C)N=O)cc1F
InChIInChI=1S/C12H16FNO/c1-9-4-5-10(8-11(9)13)6-7-12(2,3)14-15/h4-5,8H,6-7H2,1-3H3
InChIKeyUJQUMHXUCRZGIM-UHFFFAOYSA-N
XLogP3.61
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-(2-iodoethyl)-1-methylbenzene
CID 90129406
1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-amine
CID 23109614
4-(3,3-dimethylbutyl)-1,2-difluorobenzene
CID 59999811
4-(2,2-dimethylbutyl)-2-fluoro-1-methylbenzene
CID 89023362
1-chloro-4-(3-fluoro-4-methylphenyl)butan-2-one
CID 134085975
5-(3-fluoro-4-methylphenyl)pentanoic acid
CID 169495010
2-fluoro-1-methyl-4-[2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]benzene
CID 159128494
1,2-dichloro-4-[(3S)-5-(3-fluoro-4-methylphenyl)-3-methylpentyl]benzene
CID 147947080
(3-fluoro-4-methylphenyl)methyl-trimethylazanium
CID 158068561
N-[2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpropan-1-amine
CID 64866859
4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid
CID 65298322
(3-fluoro-4-methylphenyl)methanesulfonamide
CID 63648807

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-methyl-4-(3-methyl-3-nitrosobutyl)benzene?
The IUPAC name of 2-fluoro-1-methyl-4-(3-methyl-3-nitrosobutyl)benzene (CID 146499157) is 2-fluoro-1-methyl-4-(3-methyl-3-nitrosobutyl)benzene.
What is the SMILES notation for 2-fluoro-1-methyl-4-(3-methyl-3-nitrosobutyl)benzene?
The canonical SMILES for 2-fluoro-1-methyl-4-(3-methyl-3-nitrosobutyl)benzene is Cc1ccc(CCC(C)(C)N=O)cc1F.
What is the InChIKey of 2-fluoro-1-methyl-4-(3-methyl-3-nitrosobutyl)benzene?
The InChIKey is UJQUMHXUCRZGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO/c1-9-4-5-10(8-11(9)13)6-7-12(2,3)14-15/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 2-fluoro-1-methyl-4-(3-methyl-3-nitrosobutyl)benzene?
2-fluoro-1-methyl-4-(3-methyl-3-nitrosobutyl)benzene has a molecular weight of 209.26 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-methyl-4-(3-methyl-3-nitrosobutyl)benzene is sourced from PubChem (CID 146499157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).