methyl 2-fluoro-5-[(3-propan-2-ylcyclohexyl)amino]benzoate

C17H24FNO2 — CID 107448128

IUPACmethyl 2-fluoro-5-[(3-propan-2-ylcyclohexyl)amino]benzoate
SMILESCOC(=O)c1cc(NC2CCCC(C(C)C)C2)ccc1F
InChIInChI=1S/C17H24FNO2/c1-11(2)12-5-4-6-13(9-12)19-14-7-8-16(18)15(10-14)17(20)21-3/h7-8,10-13,19H,4-6,9H2,1-3H3
InChIKeyGWMOMYWYEVYRBO-UHFFFAOYSA-N
MW293.38 g/mol
LogP4.24
Rot. Bonds4

About methyl 2-fluoro-5-[(3-propan-2-ylcyclohexyl)amino]benzoate

methyl 2-fluoro-5-[(3-propan-2-ylcyclohexyl)amino]benzoate (PubChem CID 107448128) has the molecular formula C17H24FNO2 and a molecular weight of 293.38 g/mol. Its IUPAC name is methyl 2-fluoro-5-[(3-propan-2-ylcyclohexyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[(3-propan-2-ylcyclohexyl)amino]benzoate
PubChem CID107448128
Molecular FormulaC17H24FNO2
Molecular Weight293.38 g/mol
Exact Mass293.18
IUPAC Namemethyl 2-fluoro-5-[(3-propan-2-ylcyclohexyl)amino]benzoate
SMILESCOC(=O)c1cc(NC2CCCC(C(C)C)C2)ccc1F
InChIInChI=1S/C17H24FNO2/c1-11(2)12-5-4-6-13(9-12)19-14-7-8-16(18)15(10-14)17(20)21-3/h7-8,10-13,19H,4-6,9H2,1-3H3
InChIKeyGWMOMYWYEVYRBO-UHFFFAOYSA-N
XLogP4.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[(3-cyclopropylcyclohexyl)amino]-2-fluorobenzoate
CID 64596414
methyl 2-fluoro-5-[(3-methylcyclohexyl)amino]benzoate
CID 43715386
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
4-fluoro-N-(3-propan-2-ylcyclohexyl)-3-(trifluoromethyl)aniline
CID 107448399
methyl 2-chloro-5-(cyclopentylamino)benzoate
CID 43672677
3,5-difluoro-N-(3-propan-2-ylcyclohexyl)aniline
CID 107447829
2,3,4-trifluoro-N-(3-propan-2-ylcyclohexyl)aniline
CID 107447775
methyl 2-amino-5-(cycloheptylamino)benzoate
CID 61305877
methyl 5-[(3-aminocyclohexyl)amino]-2,4-difluorobenzoate
CID 79458856

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[(3-propan-2-ylcyclohexyl)amino]benzoate?
The IUPAC name of methyl 2-fluoro-5-[(3-propan-2-ylcyclohexyl)amino]benzoate (CID 107448128) is methyl 2-fluoro-5-[(3-propan-2-ylcyclohexyl)amino]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[(3-propan-2-ylcyclohexyl)amino]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[(3-propan-2-ylcyclohexyl)amino]benzoate is COC(=O)c1cc(NC2CCCC(C(C)C)C2)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-[(3-propan-2-ylcyclohexyl)amino]benzoate?
The InChIKey is GWMOMYWYEVYRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO2/c1-11(2)12-5-4-6-13(9-12)19-14-7-8-16(18)15(10-14)17(20)21-3/h7-8,10-13,19H,4-6,9H2,1-3H3.
What are the key properties of methyl 2-fluoro-5-[(3-propan-2-ylcyclohexyl)amino]benzoate?
methyl 2-fluoro-5-[(3-propan-2-ylcyclohexyl)amino]benzoate has a molecular weight of 293.38 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[(3-propan-2-ylcyclohexyl)amino]benzoate is sourced from PubChem (CID 107448128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).