4-[amino-(5-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid

C12H16BrNO2S — CID 116938801

IUPAC4-[amino-(5-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid
SMILESNC(c1ccc(Br)s1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C12H16BrNO2S/c13-10-6-5-9(17-10)11(14)7-1-3-8(4-2-7)12(15)16/h5-8,11H,1-4,14H2,(H,15,16)
InChIKeyKPUJPUKISMKNFV-UHFFFAOYSA-N
MW318.24 g/mol
LogP3.40
Rot. Bonds3

About 4-[amino-(5-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid

4-[amino-(5-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid (PubChem CID 116938801) has the molecular formula C12H16BrNO2S and a molecular weight of 318.24 g/mol. Its IUPAC name is 4-[amino-(5-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[amino-(5-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid
PubChem CID116938801
Molecular FormulaC12H16BrNO2S
Molecular Weight318.24 g/mol
Exact Mass317.01
IUPAC Name4-[amino-(5-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid
SMILESNC(c1ccc(Br)s1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C12H16BrNO2S/c13-10-6-5-9(17-10)11(14)7-1-3-8(4-2-7)12(15)16/h5-8,11H,1-4,14H2,(H,15,16)
InChIKeyKPUJPUKISMKNFV-UHFFFAOYSA-N
XLogP3.40
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-(5-bromothiophen-2-yl)-cyclopentylmethanamine;hydrochloride
CID 171222527
(5-bromothiophen-2-yl)-(1,1-dioxothian-4-yl)methanamine
CID 116821436
(5-bromothiophen-2-yl)-(4-tert-butylcyclohexyl)methanamine
CID 63501690
(S)-(5-bromothiophen-2-yl)-(oxan-4-yl)methanamine;hydrochloride
CID 171240660
4-[amino-(2-bromophenyl)methyl]cyclohexane-1-carboxylic acid
CID 116938824
1-[(5-bromothiophen-2-yl)-(4-chlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4043746
1-[(5-bromothiophen-2-yl)-(2,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4003761
4-[amino-(2-fluorophenyl)methyl]cyclohexane-1-carboxylic acid
CID 116938812
2-bromo-5-[chloro(cyclopropyl)methyl]thiophene
CID 61085489
(3S)-1-[(2R)-2-(5-bromothiophen-2-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124689976
methyl (2R)-2-amino-2-(5-bromothiophen-2-yl)acetate
CID 130055189
[5-(4-bromophenyl)thiophen-2-yl]-cyclopropylmethanamine
CID 43154410

Frequently Asked Questions

What is the IUPAC name of 4-[amino-(5-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[amino-(5-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid (CID 116938801) is 4-[amino-(5-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[amino-(5-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[amino-(5-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid is NC(c1ccc(Br)s1)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[amino-(5-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is KPUJPUKISMKNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2S/c13-10-6-5-9(17-10)11(14)7-1-3-8(4-2-7)12(15)16/h5-8,11H,1-4,14H2,(H,15,16).
What are the key properties of 4-[amino-(5-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid?
4-[amino-(5-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 318.24 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-(5-bromothiophen-2-yl)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 116938801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).