1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine

C11H13ClF3N3 — CID 55068877

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\N)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C11H13ClF3N3/c1-6(2)17-10(16)18-9-4-3-7(12)5-8(9)11(13,14)15/h3-6H,1-2H3,(H3,16,17,18)
InChIKeyPBBJUWXGKHVFTD-UHFFFAOYSA-N
MW279.69 g/mol
LogP3.49
Rot. Bonds2

About 1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine

1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine (PubChem CID 55068877) has the molecular formula C11H13ClF3N3 and a molecular weight of 279.69 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine
PubChem CID55068877
Molecular FormulaC11H13ClF3N3
Molecular Weight279.69 g/mol
Exact Mass279.08
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine
SMILESCC(C)/N=C(\N)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C11H13ClF3N3/c1-6(2)17-10(16)18-9-4-3-7(12)5-8(9)11(13,14)15/h3-6H,1-2H3,(H3,16,17,18)
InChIKeyPBBJUWXGKHVFTD-UHFFFAOYSA-N
XLogP3.49
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propylguanidine
CID 62379615
(2S)-2-amino-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 22690588
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropyl)thiourea
CID 19676134
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 2427329
4-amino-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-methylbutanamide
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N-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-difluoroacetamide
CID 103603473
1-[2-methyl-5-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine
CID 66476623
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 79195644
1-N-[4-chloro-2-(trifluoromethyl)phenyl]-4-N-propan-2-ylcyclohexane-1,4-dicarboxamide
CID 109144626
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methylbutyl)urea
CID 47325404
2-amino-N-[4-chloro-2-(trifluoromethyl)phenyl]butanediamide
CID 60848978
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CID 108896918

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine (CID 55068877) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine is CC(C)/N=C(\N)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine?
The InChIKey is PBBJUWXGKHVFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N3/c1-6(2)17-10(16)18-9-4-3-7(12)5-8(9)11(13,14)15/h3-6H,1-2H3,(H3,16,17,18).
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine?
1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine has a molecular weight of 279.69 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine is sourced from PubChem (CID 55068877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).