methyl 5-[(3-cyclopropylcyclohexyl)amino]-2-fluorobenzoate

C17H22FNO2 — CID 64596414

IUPACmethyl 5-[(3-cyclopropylcyclohexyl)amino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NC2CCCC(C3CC3)C2)ccc1F
InChIInChI=1S/C17H22FNO2/c1-21-17(20)15-10-14(7-8-16(15)18)19-13-4-2-3-12(9-13)11-5-6-11/h7-8,10-13,19H,2-6,9H2,1H3
InChIKeyGGLMUJFWQVQQFT-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.99
Rot. Bonds4

About methyl 5-[(3-cyclopropylcyclohexyl)amino]-2-fluorobenzoate

methyl 5-[(3-cyclopropylcyclohexyl)amino]-2-fluorobenzoate (PubChem CID 64596414) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is methyl 5-[(3-cyclopropylcyclohexyl)amino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(3-cyclopropylcyclohexyl)amino]-2-fluorobenzoate
PubChem CID64596414
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Namemethyl 5-[(3-cyclopropylcyclohexyl)amino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NC2CCCC(C3CC3)C2)ccc1F
InChIInChI=1S/C17H22FNO2/c1-21-17(20)15-10-14(7-8-16(15)18)19-13-4-2-3-12(9-13)11-5-6-11/h7-8,10-13,19H,2-6,9H2,1H3
InChIKeyGGLMUJFWQVQQFT-UHFFFAOYSA-N
XLogP3.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-fluoro-5-[(3-methylcyclohexyl)amino]benzoate
CID 43715386
methyl 2-fluoro-5-[(3-propan-2-ylcyclohexyl)amino]benzoate
CID 107448128
methyl 5-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoate
CID 64734532
methyl 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoate
CID 106593918
methyl 5-[(4-aminocyclohexyl)amino]-2-fluorobenzoate
CID 79730467
methyl 5-[(1,1-dioxothian-4-yl)amino]-2-fluorobenzoate
CID 43715483
methyl 2-chloro-5-(cyclopentylamino)benzoate
CID 43672677
4-chloro-N-(3-cyclopropylcyclohexyl)-3-fluoroaniline
CID 64594863
methyl 2-amino-5-(cycloheptylamino)benzoate
CID 61305877
methyl 2,4-difluoro-5-[(3-methylcyclohexyl)amino]benzoate
CID 43731418
methyl 5-[(3-aminocyclohexyl)amino]-2,4-difluorobenzoate
CID 79458856
2-fluoro-5-[[3-(trifluoromethyl)cyclohexyl]amino]benzamide
CID 64759606

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3-cyclopropylcyclohexyl)amino]-2-fluorobenzoate?
The IUPAC name of methyl 5-[(3-cyclopropylcyclohexyl)amino]-2-fluorobenzoate (CID 64596414) is methyl 5-[(3-cyclopropylcyclohexyl)amino]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[(3-cyclopropylcyclohexyl)amino]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[(3-cyclopropylcyclohexyl)amino]-2-fluorobenzoate is COC(=O)c1cc(NC2CCCC(C3CC3)C2)ccc1F.
What is the InChIKey of methyl 5-[(3-cyclopropylcyclohexyl)amino]-2-fluorobenzoate?
The InChIKey is GGLMUJFWQVQQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-21-17(20)15-10-14(7-8-16(15)18)19-13-4-2-3-12(9-13)11-5-6-11/h7-8,10-13,19H,2-6,9H2,1H3.
What are the key properties of methyl 5-[(3-cyclopropylcyclohexyl)amino]-2-fluorobenzoate?
methyl 5-[(3-cyclopropylcyclohexyl)amino]-2-fluorobenzoate has a molecular weight of 291.37 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3-cyclopropylcyclohexyl)amino]-2-fluorobenzoate is sourced from PubChem (CID 64596414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).