cis-(1R,2S)-2-[[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine

C19H31FN2 — CID 142103430

IUPACcis-(1R,2S)-2-[[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine
SMILESN[C@@H]1CCCC[C@H]1CN1CCC(CC2C=CC(F)=CC2)CC1
InChIInChI=1S/C19H31FN2/c20-18-7-5-15(6-8-18)13-16-9-11-22(12-10-16)14-17-3-1-2-4-19(17)21/h5,7-8,15-17,19H,1-4,6,9-14,21H2/t15?,17-,19+/m0/s1
InChIKeyCRQFDHFWATULAQ-IYSUZNMVSA-N
MW306.47 g/mol
LogP4.04
Rot. Bonds4

About cis-(1R,2S)-2-[[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine

cis-(1R,2S)-2-[[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine (PubChem CID 142103430) has the molecular formula C19H31FN2 and a molecular weight of 306.47 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine
PubChem CID142103430
Molecular FormulaC19H31FN2
Molecular Weight306.47 g/mol
Exact Mass306.25
IUPAC Namecis-(1R,2S)-2-[[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine
SMILESN[C@@H]1CCCC[C@H]1CN1CCC(CC2C=CC(F)=CC2)CC1
InChIInChI=1S/C19H31FN2/c20-18-7-5-15(6-8-18)13-16-9-11-22(12-10-16)14-17-3-1-2-4-19(17)21/h5,7-8,15-17,19H,1-4,6,9-14,21H2/t15?,17-,19+/m0/s1
InChIKeyCRQFDHFWATULAQ-IYSUZNMVSA-N
XLogP4.04
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine?
The IUPAC name of cis-(1R,2S)-2-[[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine (CID 142103430) is cis-(1R,2S)-2-[[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine.
What is the SMILES notation for cis-(1R,2S)-2-[[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine?
The canonical SMILES for cis-(1R,2S)-2-[[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine is N[C@@H]1CCCC[C@H]1CN1CCC(CC2C=CC(F)=CC2)CC1.
What is the InChIKey of cis-(1R,2S)-2-[[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine?
The InChIKey is CRQFDHFWATULAQ-IYSUZNMVSA-N. The full InChI is InChI=1S/C19H31FN2/c20-18-7-5-15(6-8-18)13-16-9-11-22(12-10-16)14-17-3-1-2-4-19(17)21/h5,7-8,15-17,19H,1-4,6,9-14,21H2/t15?,17-,19+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine?
cis-(1R,2S)-2-[[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine has a molecular weight of 306.47 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[4-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]piperidin-1-yl]methyl]cyclohexan-1-amine is sourced from PubChem (CID 142103430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).