2-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)aniline

C13H13ClF3N3 — CID 103000500

IUPAC2-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)aniline
SMILESCn1cc(CCNc2cc(C(F)(F)F)ccc2Cl)cn1
InChIInChI=1S/C13H13ClF3N3/c1-20-8-9(7-19-20)4-5-18-12-6-10(13(15,16)17)2-3-11(12)14/h2-3,6-8,18H,4-5H2,1H3
InChIKeyOZQAONUKBOHKCB-UHFFFAOYSA-N
MW303.72 g/mol
LogP3.75
Rot. Bonds4

About 2-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)aniline

2-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)aniline (PubChem CID 103000500) has the molecular formula C13H13ClF3N3 and a molecular weight of 303.72 g/mol. Its IUPAC name is 2-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)aniline
PubChem CID103000500
Molecular FormulaC13H13ClF3N3
Molecular Weight303.72 g/mol
Exact Mass303.08
IUPAC Name2-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)aniline
SMILESCn1cc(CCNc2cc(C(F)(F)F)ccc2Cl)cn1
InChIInChI=1S/C13H13ClF3N3/c1-20-8-9(7-19-20)4-5-18-12-6-10(13(15,16)17)2-3-11(12)14/h2-3,6-8,18H,4-5H2,1H3
InChIKeyOZQAONUKBOHKCB-UHFFFAOYSA-N
XLogP3.75
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.72
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline
CID 28600255
3-bromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103747961
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline
CID 63036476
6-hydrazinyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-(trifluoromethyl)pyridin-2-amine
CID 102720907
2,5-dichloro-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28600263
4-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline
CID 133283529
4-fluoro-2-iodo-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103734755
4-bromo-2-fluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103688584
2-chloro-N-[(5-chloro-1-methylimidazol-2-yl)methyl]-5-(trifluoromethyl)aniline
CID 43217289
3,5-dichloro-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridin-2-amine
CID 80688948
N-[2-(benzylamino)-5-(trifluoromethyl)phenyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 71854296
4-methyl-1-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,2-diamine
CID 80681002

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)aniline (CID 103000500) is 2-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)aniline is Cn1cc(CCNc2cc(C(F)(F)F)ccc2Cl)cn1.
What is the InChIKey of 2-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)aniline?
The InChIKey is OZQAONUKBOHKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3/c1-20-8-9(7-19-20)4-5-18-12-6-10(13(15,16)17)2-3-11(12)14/h2-3,6-8,18H,4-5H2,1H3.
What are the key properties of 2-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)aniline?
2-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)aniline has a molecular weight of 303.72 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 103000500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).