N-butyl-2-fluoro-5-methylaniline

C11H16FN — CID 28877664

IUPACN-butyl-2-fluoro-5-methylaniline
SMILESCCCCNc1cc(C)ccc1F
InChIInChI=1S/C11H16FN/c1-3-4-7-13-11-8-9(2)5-6-10(11)12/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyTXDAWWYONWRFPD-UHFFFAOYSA-N
MW181.25 g/mol
LogP3.35
Rot. Bonds4

About N-butyl-2-fluoro-5-methylaniline

N-butyl-2-fluoro-5-methylaniline (PubChem CID 28877664) has the molecular formula C11H16FN and a molecular weight of 181.25 g/mol. Its IUPAC name is N-butyl-2-fluoro-5-methylaniline.

Molecular Properties

Compound NameN-butyl-2-fluoro-5-methylaniline
PubChem CID28877664
Molecular FormulaC11H16FN
Molecular Weight181.25 g/mol
Exact Mass181.13
IUPAC NameN-butyl-2-fluoro-5-methylaniline
SMILESCCCCNc1cc(C)ccc1F
InChIInChI=1S/C11H16FN/c1-3-4-7-13-11-8-9(2)5-6-10(11)12/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyTXDAWWYONWRFPD-UHFFFAOYSA-N
XLogP3.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-methyl-N-(3-phenylpropyl)aniline
CID 28877675
N-(3,3-dimethylbutyl)-2-fluoro-5-methylaniline
CID 60679773
2,5-difluoro-N-hexylaniline
CID 28877091
N-(2-fluoro-5-methylphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28877671
2-(butylamino)-4-methylbenzaldehyde
CID 154316528
2-fluoro-N-[(2-fluoro-5-methylphenyl)methyl]-5-methylaniline
CID 114053781
1-(2-fluoro-5-methylanilino)butan-2-ol
CID 60887090
3-(2-fluoro-5-methylanilino)-N'-hydroxypropanimidamide
CID 77029578
2-fluoro-5-methyl-N-(2-pyrrolidin-1-ylethyl)aniline
CID 107911386
N-[(2-ethylphenyl)methyl]-2-fluoro-5-methylaniline
CID 63422344
4-fluoro-3-(heptylamino)benzoic acid
CID 43728150
2-fluoro-5-nitro-N-pentylaniline
CID 43718990

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-fluoro-5-methylaniline?
The IUPAC name of N-butyl-2-fluoro-5-methylaniline (CID 28877664) is N-butyl-2-fluoro-5-methylaniline.
What is the SMILES notation for N-butyl-2-fluoro-5-methylaniline?
The canonical SMILES for N-butyl-2-fluoro-5-methylaniline is CCCCNc1cc(C)ccc1F.
What is the InChIKey of N-butyl-2-fluoro-5-methylaniline?
The InChIKey is TXDAWWYONWRFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN/c1-3-4-7-13-11-8-9(2)5-6-10(11)12/h5-6,8,13H,3-4,7H2,1-2H3.
What are the key properties of N-butyl-2-fluoro-5-methylaniline?
N-butyl-2-fluoro-5-methylaniline has a molecular weight of 181.25 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-fluoro-5-methylaniline is sourced from PubChem (CID 28877664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).