cis-(1S,3R)-N-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine

C12H20F3NO2 — CID 99827879

IUPACcis-(1S,3R)-N-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
SMILESCC1(CN[C@H]2CCC[C@@H](C(F)(F)F)C2)OCCO1
InChIInChI=1S/C12H20F3NO2/c1-11(17-5-6-18-11)8-16-10-4-2-3-9(7-10)12(13,14)15/h9-10,16H,2-8H2,1H3/t9-,10+/m1/s1
InChIKeyPXOQSNXPRYMYJZ-ZJUUUORDSA-N
MW267.29 g/mol
LogP2.46
Rot. Bonds3

About cis-(1S,3R)-N-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine

cis-(1S,3R)-N-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine (PubChem CID 99827879) has the molecular formula C12H20F3NO2 and a molecular weight of 267.29 g/mol. Its IUPAC name is cis-(1S,3R)-N-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-N-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
PubChem CID99827879
Molecular FormulaC12H20F3NO2
Molecular Weight267.29 g/mol
Exact Mass267.14
IUPAC Namecis-(1S,3R)-N-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
SMILESCC1(CN[C@H]2CCC[C@@H](C(F)(F)F)C2)OCCO1
InChIInChI=1S/C12H20F3NO2/c1-11(17-5-6-18-11)8-16-10-4-2-3-9(7-10)12(13,14)15/h9-10,16H,2-8H2,1H3/t9-,10+/m1/s1
InChIKeyPXOQSNXPRYMYJZ-ZJUUUORDSA-N
XLogP2.46
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze cis-(1S,3R)-N-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine with MolForge

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Related Compounds

N-[(2-methyl-1,3-dioxolan-2-yl)methyl]cyclohexanamine
CID 131153771
4,4-dimethyl-1-[[[3-(trifluoromethyl)cyclohexyl]amino]methyl]cyclohexan-1-ol
CID 65115300
trans-(1S,3S)-N-[(4-methylsulfanyloxan-4-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 129381562
N-[(2,2-dimethylcyclopropyl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 102609637
N-(2-methylprop-2-enyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 114615558
2-N,2-N,2-trimethyl-1-N-[3-(trifluoromethyl)cyclohexyl]propane-1,2-diamine
CID 64756963
trans-(1R,3R)-3-(trifluoromethyl)-N-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]cyclohexan-1-amine
CID 39870295
3-methyl-1-[[3-(trifluoromethyl)cyclohexyl]amino]butan-2-ol
CID 113492081
N-[(2-methyl-1,3-dioxolan-2-yl)methyl]-1,1-dioxothian-4-amine
CID 131065113
[(1R,3S)-3-(trifluoromethyl)cyclohexyl]hydrazine
CID 124506889
N-[(5-bromofuran-2-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 43747402
N-[2-[2-(dimethylamino)ethoxy]ethyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 103080784

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The IUPAC name of cis-(1S,3R)-N-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine (CID 99827879) is cis-(1S,3R)-N-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine.
What is the SMILES notation for cis-(1S,3R)-N-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The canonical SMILES for cis-(1S,3R)-N-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine is CC1(CN[C@H]2CCC[C@@H](C(F)(F)F)C2)OCCO1.
What is the InChIKey of cis-(1S,3R)-N-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine?
The InChIKey is PXOQSNXPRYMYJZ-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H20F3NO2/c1-11(17-5-6-18-11)8-16-10-4-2-3-9(7-10)12(13,14)15/h9-10,16H,2-8H2,1H3/t9-,10+/m1/s1.
What are the key properties of cis-(1S,3R)-N-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine?
cis-(1S,3R)-N-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine has a molecular weight of 267.29 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine is sourced from PubChem (CID 99827879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).