cis-(1S,2R)-4-(aminomethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]cyclopentane-1,2-diol

C14H18F3NO3 — CID 77059082

IUPACcis-(1S,2R)-4-(aminomethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]cyclopentane-1,2-diol
SMILESNCC1(COc2ccc(C(F)(F)F)cc2)C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C14H18F3NO3/c15-14(16,17)9-1-3-10(4-2-9)21-8-13(7-18)5-11(19)12(20)6-13/h1-4,11-12,19-20H,5-8,18H2/t11-,12+,13?
InChIKeyUTWXKEIQRGZFMS-FUNVUKJBSA-N
MW305.30 g/mol
LogP1.54
Rot. Bonds4

About cis-(1S,2R)-4-(aminomethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]cyclopentane-1,2-diol

cis-(1S,2R)-4-(aminomethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]cyclopentane-1,2-diol (PubChem CID 77059082) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is cis-(1S,2R)-4-(aminomethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]cyclopentane-1,2-diol.

Molecular Properties

Compound Namecis-(1S,2R)-4-(aminomethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]cyclopentane-1,2-diol
PubChem CID77059082
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Namecis-(1S,2R)-4-(aminomethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]cyclopentane-1,2-diol
SMILESNCC1(COc2ccc(C(F)(F)F)cc2)C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C14H18F3NO3/c15-14(16,17)9-1-3-10(4-2-9)21-8-13(7-18)5-11(19)12(20)6-13/h1-4,11-12,19-20H,5-8,18H2/t11-,12+,13?
InChIKeyUTWXKEIQRGZFMS-FUNVUKJBSA-N
XLogP1.54
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-4-(aminomethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]cyclopentane-1,2-diol?
The IUPAC name of cis-(1S,2R)-4-(aminomethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]cyclopentane-1,2-diol (CID 77059082) is cis-(1S,2R)-4-(aminomethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]cyclopentane-1,2-diol.
What is the SMILES notation for cis-(1S,2R)-4-(aminomethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]cyclopentane-1,2-diol?
The canonical SMILES for cis-(1S,2R)-4-(aminomethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]cyclopentane-1,2-diol is NCC1(COc2ccc(C(F)(F)F)cc2)C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of cis-(1S,2R)-4-(aminomethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]cyclopentane-1,2-diol?
The InChIKey is UTWXKEIQRGZFMS-FUNVUKJBSA-N. The full InChI is InChI=1S/C14H18F3NO3/c15-14(16,17)9-1-3-10(4-2-9)21-8-13(7-18)5-11(19)12(20)6-13/h1-4,11-12,19-20H,5-8,18H2/t11-,12+,13?.
What are the key properties of cis-(1S,2R)-4-(aminomethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]cyclopentane-1,2-diol?
cis-(1S,2R)-4-(aminomethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]cyclopentane-1,2-diol has a molecular weight of 305.30 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-4-(aminomethyl)-4-[[4-(trifluoromethyl)phenoxy]methyl]cyclopentane-1,2-diol is sourced from PubChem (CID 77059082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).