2,4,5-trifluoro-N-(3-methylpentan-2-yl)aniline

C12H16F3N — CID 62814836

IUPAC2,4,5-trifluoro-N-(3-methylpentan-2-yl)aniline
SMILESCCC(C)C(C)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C12H16F3N/c1-4-7(2)8(3)16-12-6-10(14)9(13)5-11(12)15/h5-8,16H,4H2,1-3H3
InChIKeyYHNODLABONUIKP-UHFFFAOYSA-N
MW231.26 g/mol
LogP3.95
Rot. Bonds4

About 2,4,5-trifluoro-N-(3-methylpentan-2-yl)aniline

2,4,5-trifluoro-N-(3-methylpentan-2-yl)aniline (PubChem CID 62814836) has the molecular formula C12H16F3N and a molecular weight of 231.26 g/mol. Its IUPAC name is 2,4,5-trifluoro-N-(3-methylpentan-2-yl)aniline.

Molecular Properties

Compound Name2,4,5-trifluoro-N-(3-methylpentan-2-yl)aniline
PubChem CID62814836
Molecular FormulaC12H16F3N
Molecular Weight231.26 g/mol
Exact Mass231.12
IUPAC Name2,4,5-trifluoro-N-(3-methylpentan-2-yl)aniline
SMILESCCC(C)C(C)Nc1cc(F)c(F)cc1F
InChIInChI=1S/C12H16F3N/c1-4-7(2)8(3)16-12-6-10(14)9(13)5-11(12)15/h5-8,16H,4H2,1-3H3
InChIKeyYHNODLABONUIKP-UHFFFAOYSA-N
XLogP3.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-methoxy-N-(3-methylpentan-2-yl)-4-nitroaniline
CID 103883397
2-bromo-5-fluoro-N-(3-methylpentan-2-yl)aniline
CID 107632869
3-fluoro-1-N-(3-methylpentan-2-yl)benzene-1,2-diamine
CID 61463530
4-chloro-N-(3-methylpentan-2-yl)-2-(trifluoromethyl)aniline
CID 43105999
N-[1-(4-chlorophenyl)propyl]-2,4,5-trifluoroaniline
CID 63476825
5-chloro-2-ethoxy-N-(3-methylpentan-2-yl)aniline
CID 63451120
2,5-dichloro-4-methyl-N-(3-methylpentan-2-yl)aniline
CID 104726239
2-methyl-N-(3-methylpentan-2-yl)-5-(trifluoromethyl)aniline
CID 66478753
4,5-difluoro-2-(3-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 62866986
3-(2,5-difluoro-4-methylanilino)butan-2-ol
CID 103585594
2-chloro-4-iodo-N-(3-methylpentan-2-yl)aniline
CID 43733550
N-(2-methylpropyl)-2-(2,4,5-trifluoroanilino)propanamide
CID 55118207

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-N-(3-methylpentan-2-yl)aniline?
The IUPAC name of 2,4,5-trifluoro-N-(3-methylpentan-2-yl)aniline (CID 62814836) is 2,4,5-trifluoro-N-(3-methylpentan-2-yl)aniline.
What is the SMILES notation for 2,4,5-trifluoro-N-(3-methylpentan-2-yl)aniline?
The canonical SMILES for 2,4,5-trifluoro-N-(3-methylpentan-2-yl)aniline is CCC(C)C(C)Nc1cc(F)c(F)cc1F.
What is the InChIKey of 2,4,5-trifluoro-N-(3-methylpentan-2-yl)aniline?
The InChIKey is YHNODLABONUIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N/c1-4-7(2)8(3)16-12-6-10(14)9(13)5-11(12)15/h5-8,16H,4H2,1-3H3.
What are the key properties of 2,4,5-trifluoro-N-(3-methylpentan-2-yl)aniline?
2,4,5-trifluoro-N-(3-methylpentan-2-yl)aniline has a molecular weight of 231.26 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-N-(3-methylpentan-2-yl)aniline is sourced from PubChem (CID 62814836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).