trans-(1S,3S)-N-[(4,4-difluorocyclohexyl)methyl]-3-methylcyclopentan-1-amine

C13H23F2N — CID 169215553

IUPACtrans-(1S,3S)-N-[(4,4-difluorocyclohexyl)methyl]-3-methylcyclopentan-1-amine
SMILESC[C@H]1CC[C@H](NCC2CCC(F)(F)CC2)C1
InChIInChI=1S/C13H23F2N/c1-10-2-3-12(8-10)16-9-11-4-6-13(14,15)7-5-11/h10-12,16H,2-9H2,1H3/t10-,12-/m0/s1
InChIKeyNBDJCHBWZIUQHZ-JQWIXIFHSA-N
MW231.33 g/mol
LogP3.59
Rot. Bonds3

About trans-(1S,3S)-N-[(4,4-difluorocyclohexyl)methyl]-3-methylcyclopentan-1-amine

trans-(1S,3S)-N-[(4,4-difluorocyclohexyl)methyl]-3-methylcyclopentan-1-amine (PubChem CID 169215553) has the molecular formula C13H23F2N and a molecular weight of 231.33 g/mol. Its IUPAC name is trans-(1S,3S)-N-[(4,4-difluorocyclohexyl)methyl]-3-methylcyclopentan-1-amine.

Molecular Properties

Compound Nametrans-(1S,3S)-N-[(4,4-difluorocyclohexyl)methyl]-3-methylcyclopentan-1-amine
PubChem CID169215553
Molecular FormulaC13H23F2N
Molecular Weight231.33 g/mol
Exact Mass231.18
IUPAC Nametrans-(1S,3S)-N-[(4,4-difluorocyclohexyl)methyl]-3-methylcyclopentan-1-amine
SMILESC[C@H]1CC[C@H](NCC2CCC(F)(F)CC2)C1
InChIInChI=1S/C13H23F2N/c1-10-2-3-12(8-10)16-9-11-4-6-13(14,15)7-5-11/h10-12,16H,2-9H2,1H3/t10-,12-/m0/s1
InChIKeyNBDJCHBWZIUQHZ-JQWIXIFHSA-N
XLogP3.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(4,4-difluorocyclohexyl)methyl]-4-(2-methylpropyl)cyclohexan-1-amine
CID 177148483
N-(azetidin-3-ylmethyl)-3-methylcyclopentan-1-amine
CID 114547373
(5S)-N-[(4,4-difluorocyclohexyl)methyl]-6-propan-2-yl-6-azabicyclo[3.1.1]heptan-3-amine
CID 177148641
N-(cyclopropylmethyl)-4-methylcyclohexan-1-amine
CID 43190640
N-[(3,3-difluorocyclobutyl)methyl]-3-methylcyclobutan-1-amine
CID 130635025
3-methyl-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]cyclopentan-1-amine
CID 64501752
N-[(1-fluorocyclobutyl)methyl]-3-methylcyclopentan-1-amine
CID 130747190
3,4-dimethyl-N-[(4-methylcyclohexyl)methyl]cyclohexan-1-amine
CID 64745632
3-methyl-N-(pyrrolidin-3-ylmethyl)cyclopentan-1-amine
CID 114547367
N-(azetidin-2-ylmethyl)-3-methylcyclopentan-1-amine
CID 130921273
3-methyl-N-[(1-methylpiperidin-3-yl)methyl]cyclopentan-1-amine
CID 64502172
4-ethyl-1-[[(3-methylcyclopentyl)amino]methyl]cyclohexan-1-ol
CID 65116235

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-N-[(4,4-difluorocyclohexyl)methyl]-3-methylcyclopentan-1-amine?
The IUPAC name of trans-(1S,3S)-N-[(4,4-difluorocyclohexyl)methyl]-3-methylcyclopentan-1-amine (CID 169215553) is trans-(1S,3S)-N-[(4,4-difluorocyclohexyl)methyl]-3-methylcyclopentan-1-amine.
What is the SMILES notation for trans-(1S,3S)-N-[(4,4-difluorocyclohexyl)methyl]-3-methylcyclopentan-1-amine?
The canonical SMILES for trans-(1S,3S)-N-[(4,4-difluorocyclohexyl)methyl]-3-methylcyclopentan-1-amine is C[C@H]1CC[C@H](NCC2CCC(F)(F)CC2)C1.
What is the InChIKey of trans-(1S,3S)-N-[(4,4-difluorocyclohexyl)methyl]-3-methylcyclopentan-1-amine?
The InChIKey is NBDJCHBWZIUQHZ-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H23F2N/c1-10-2-3-12(8-10)16-9-11-4-6-13(14,15)7-5-11/h10-12,16H,2-9H2,1H3/t10-,12-/m0/s1.
What are the key properties of trans-(1S,3S)-N-[(4,4-difluorocyclohexyl)methyl]-3-methylcyclopentan-1-amine?
trans-(1S,3S)-N-[(4,4-difluorocyclohexyl)methyl]-3-methylcyclopentan-1-amine has a molecular weight of 231.33 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-N-[(4,4-difluorocyclohexyl)methyl]-3-methylcyclopentan-1-amine is sourced from PubChem (CID 169215553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).