N-[4-chloro-3-(trifluoromethyl)phenyl]-4-propan-2-ylpyrimidin-2-amine

C14H13ClF3N3 — CID 59137406

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-4-propan-2-ylpyrimidin-2-amine
SMILESCC(C)c1ccnc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C14H13ClF3N3/c1-8(2)12-5-6-19-13(21-12)20-9-3-4-11(15)10(7-9)14(16,17)18/h3-8H,1-2H3,(H,19,20,21)
InChIKeyNCWSTHNANOGUFG-UHFFFAOYSA-N
MW315.73 g/mol
LogP5.02
Rot. Bonds3

About N-[4-chloro-3-(trifluoromethyl)phenyl]-4-propan-2-ylpyrimidin-2-amine

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-propan-2-ylpyrimidin-2-amine (PubChem CID 59137406) has the molecular formula C14H13ClF3N3 and a molecular weight of 315.73 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-propan-2-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-propan-2-ylpyrimidin-2-amine
PubChem CID59137406
Molecular FormulaC14H13ClF3N3
Molecular Weight315.73 g/mol
Exact Mass315.08
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-4-propan-2-ylpyrimidin-2-amine
SMILESCC(C)c1ccnc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1
InChIInChI=1S/C14H13ClF3N3/c1-8(2)12-5-6-19-13(21-12)20-9-3-4-11(15)10(7-9)14(16,17)18/h3-8H,1-2H3,(H,19,20,21)
InChIKeyNCWSTHNANOGUFG-UHFFFAOYSA-N
XLogP5.02
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.73
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904656
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4,5-dimethyl-1,3-thiazol-2-yl)pyrimidin-2-amine
CID 11538234
2-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112893269
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(2-ethylpiperidin-1-yl)pyrimidin-2-amine
CID 112900912
4-chloro-N-propan-2-yl-3-(trifluoromethyl)aniline
CID 21043795
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 112893647
2-[[4-[4-chloro-3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112906595
2-(butan-2-ylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109297252
3-N-[4-chloro-3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 72714706
4-N-[4-chloro-3-(trifluoromethyl)phenyl]-6-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 112926975
4-N-tert-butyl-2-N-(3,4-dichlorophenyl)pyrimidine-2,4-diamine
CID 112899778
2-N-[4-bromo-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 116796985

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-propan-2-ylpyrimidin-2-amine?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-propan-2-ylpyrimidin-2-amine (CID 59137406) is N-[4-chloro-3-(trifluoromethyl)phenyl]-4-propan-2-ylpyrimidin-2-amine.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-propan-2-ylpyrimidin-2-amine?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-propan-2-ylpyrimidin-2-amine is CC(C)c1ccnc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-propan-2-ylpyrimidin-2-amine?
The InChIKey is NCWSTHNANOGUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3/c1-8(2)12-5-6-19-13(21-12)20-9-3-4-11(15)10(7-9)14(16,17)18/h3-8H,1-2H3,(H,19,20,21).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-4-propan-2-ylpyrimidin-2-amine?
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-propan-2-ylpyrimidin-2-amine has a molecular weight of 315.73 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-4-propan-2-ylpyrimidin-2-amine is sourced from PubChem (CID 59137406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).